5OVG
 
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVH
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVI
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVF
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVE
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6HKN
 | | Crystal structure of Compound 35 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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6TAN
 | | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | | Descriptor: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hillig, R.C, Eis, K, Badock, V. | | Deposit date: | 2019-10-30 | | Release date: | 2020-04-08 | | Last modified: | 2020-06-03 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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8RDX
 | | PGGtase I in complex with probe BAY-6092 | | Descriptor: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | Authors: | Steuber, H. | | Deposit date: | 2023-12-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.67 Å) | | Cite: | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 2024
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6EPN
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | | Descriptor: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPM
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | | Descriptor: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPP
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 | | Descriptor: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPL
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) | | Descriptor: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPO
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | | Descriptor: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EIE
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5OVD
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6TAM
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8AQN
 | | Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) | | Descriptor: | 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ... | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-08-12 | | Release date: | 2022-11-09 | | Last modified: | 2022-12-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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8AQM
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) | | Descriptor: | 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-08-12 | | Release date: | 2022-11-09 | | Last modified: | 2022-12-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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8B8X
 | | Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B90
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) | | Descriptor: | 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B94
 | | Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist | | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B8Y
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e) | | Descriptor: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Holton, S.J, Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B8Z
 | | Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e) | | Descriptor: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B93
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b) | | Descriptor: | 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-01-04 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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